4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol

About 4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol

4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol (PubChem CID 20521201) has the molecular formula C36H34O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name	4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol
PubChem CID	20521201
Molecular Formula	C36H34O6S
Molecular Weight	594.73 g/mol
Exact Mass	594.21
IUPAC Name	4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol
SMILES	Cc1cc(C#CC(C)(C)O)ccc1Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C#CC(C)(C)O)cc3C)cc2)cc1
InChI	InChI=1S/C36H34O6S/c1-25-23-27(19-21-35(3,4)37)7-17-33(25)41-29-9-13-31(14-10-29)43(39,40)32-15-11-30(12-16-32)42-34-18-8-28(24-26(34)2)20-22-36(5,6)38/h7-18,23-24,37-38H,1-6H3
InChIKey	RRVXDSOBDRYDRY-UHFFFAOYSA-N
XLogP	6.97
TPSA	93.06 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol (CID 20521201) is 4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol is Cc1cc(C#CC(C)(C)O)ccc1Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C#CC(C)(C)O)cc3C)cc2)cc1.

What is the InChIKey of 4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol?

The InChIKey is RRVXDSOBDRYDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O6S/c1-25-23-27(19-21-35(3,4)37)7-17-33(25)41-29-9-13-31(14-10-29)43(39,40)32-15-11-30(12-16-32)42-34-18-8-28(24-26(34)2)20-22-36(5,6)38/h7-18,23-24,37-38H,1-6H3.

What are the key properties of 4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol?

4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 594.73 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 20521201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).